1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C79H95ClN14O18S3 — CID 91455042

About 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 91455042) has the molecular formula C79H95ClN14O18S3 and a molecular weight of 1660.36 g/mol. Its IUPAC name is 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 91455042
• Molecular Formula: C79H95ClN14O18S3
• Molecular Weight: 1660.36 g/mol
• Exact Mass: 1658.58
• IUPAC Name: 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCC(C(=O)O)CC4)c(NS(=O)Oc4ccc(C)cc4C)c3)[nH]n2c1Cl.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C43H54N8O12S2.C36H41ClN6O6S/c1-26-9-12-33(60-17-7-8-35(52)48-65(6,56)57)34(24-26)63-64(55)47-31-25-30(10-11-32(31)49-13-18-58-19-14-49)39-45-40-36(42(53)61-38-28(3)22-27(2)23-29(38)4)37(44-5)41(51(40)46-39)62-43(54)50-15-20-59-21-16-50;1-19-7-10-28(21(3)15-19)49-50(47)41-26-18-25(8-9-27(26)42-13-11-24(12-14-42)35(44)45)33-39-34-29(30(38-6)32(37)43(34)40-33)36(46)48-31-22(4)16-20(2)17-23(31)5/h9-12,24-25,27-29,38,47H,7-8,13-23H2,1-4,6H3,(H,45,46)(H,48,52);7-10,15,18,20,22-24,31,41H,11-14,16-17H2,1-5H3,(H,39,40)(H,44,45)
• InChIKey: LPTXEJMEBBUHIA-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 368.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1660.36
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 91455042) is 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCC(C(=O)O)CC4)c(NS(=O)Oc4ccc(C)cc4C)c3)[nH]n2c1Cl.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is LPTXEJMEBBUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N8O12S2.C36H41ClN6O6S/c1-26-9-12-33(60-17-7-8-35(52)48-65(6,56)57)34(24-26)63-64(55)47-31-25-30(10-11-32(31)49-13-18-58-19-14-49)39-45-40-36(42(53)61-38-28(3)22-27(2)23-29(38)4)37(44-5)41(51(40)46-39)62-43(54)50-15-20-59-21-16-50;1-19-7-10-28(21(3)15-19)49-50(47)41-26-18-25(8-9-27(26)42-13-11-24(12-14-42)35(44)45)33-39-34-29(30(38-6)32(37)43(34)40-33)36(46)48-31-22(4)16-20(2)17-23(31)5/h9-12,24-25,27-29,38,47H,7-8,13-23H2,1-4,6H3,(H,45,46)(H,48,52);7-10,15,18,20,22-24,31,41H,11-14,16-17H2,1-5H3,(H,39,40)(H,44,45).

What are the key properties of 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 1660.36 g/mol, XLogP of 13.14, 24 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 91455042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).